1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 574237
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)CCc2cnccc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C22H29N3O/c1-24(2)17-19-8-11-20(12-9-19)21-7-3-4-15-25(21)22(26)13-10-18-6-5-14-23-16-18/h5-6,8-9,11-12,14,16,21H,3-4,7,10,13,15,17H2,1-2H3
• InChIKey: FYOHPJPTFWIYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-3-(pyridin-3-yl)propan-1-one
• 别名: N,N-dimethyl-1-(4-{1-[3-(3-pyridinyl)propanoyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19456577
• LogD (pH = 7.4): 1.5262737
• Log P: 3.054303
• 摩尔折射率: 106.3928 cm^3
• 极化性: 41.30253 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.85
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6